Calculation of Multiplicity with Turbomole

[Lara]

Hello

it is possible to calculate the multiplicity of a system with turbomole?

thanks
greetings
Lara

[Arnim]

Hi Lara,

you could apply Fermi smearing. E.g. add this in your control file:
$fermi  tmstrt=300.00 tmend=150.00 tmfac=0.98 hlcrt=0.1 stop=0.001
If you start with a reasonable occupation, that should help you find the most stable one.

Cheers,

Arnim